N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 761193
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12c(ncnc1CCNCC2)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C20H29N5O/c1-15-2-3-17(26-15)13-25-10-6-16(7-11-25)12-22-20-18-4-8-21-9-5-19(18)23-14-24-20/h2-3,14,16,21H,4-13H2,1H3,(H,22,23,24)
• InChIKey: CSDGQQQBHAYVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7154255
• LogD (pH = 7.4): -1.914866
• Log P: 1.505381
• 摩尔折射率: 106.3867 cm^3
• 极化性: 39.591164 Å^3
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.43
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 5